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Items: 12

1.

Cassandra: An open source Monte Carlo package for molecular simulation.

Shah JK, Marin-Rimoldi E, Mullen RG, Keene BP, Khan S, Paluch AS, Rai N, Romanielo LL, Rosch TW, Yoo B, Maginn EJ.

J Comput Chem. 2017 Jul 15;38(19):1727-1739. doi: 10.1002/jcc.24807. Epub 2017 Apr 24.

PMID:
28436594
2.

Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection.

Cox CE, Phifer JR, Ferreira da Silva L, Gonçalves Nogueira G, Ley RT, O'Loughlin EJ, Pereira Barbosa AK, Rygelski BT, Paluch AS.

J Comput Aided Mol Des. 2017 Feb;31(2):183-199. doi: 10.1007/s10822-016-0001-6. Epub 2017 Jan 28.

PMID:
28132112
3.

Microscopic Structure and Solubility Predictions of Multifunctional Solids in Supercritical Carbon Dioxide: A Molecular Simulation Study.

Noroozi J, Paluch AS.

J Phys Chem B. 2017 Feb 23;121(7):1660-1674. doi: 10.1021/acs.jpcb.6b12390. Epub 2017 Feb 9.

PMID:
28112939
4.

Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.

Diaz-Rodriguez S, Bozada SM, Phifer JR, Paluch AS.

J Comput Aided Mol Des. 2016 Nov;30(11):1007-1017. doi: 10.1007/s10822-016-9945-9. Epub 2016 Aug 26.

PMID:
27565796
5.

Understanding the Solubility of Acetaminophen in 1-n-Alkyl-3-methylimidazolium-Based Ionic Liquids Using Molecular Simulation.

Paluch AS, Lourenço TC, Han F, Costa LT.

J Phys Chem B. 2016 Apr 7;120(13):3360-9. doi: 10.1021/acs.jpcb.5b11648. Epub 2016 Mar 23.

PMID:
26974037
6.

Understanding the large solubility of lidocaine in 1-n-butyl-3-methylimidazolium based ionic liquids using molecular simulation.

Ley RT, Paluch AS.

J Chem Phys. 2016 Feb 28;144(8):084501. doi: 10.1063/1.4942025.

PMID:
26931706
7.

Using MD Simulations To Calculate How Solvents Modulate Solubility.

Liu S, Cao S, Hoang K, Young KL, Paluch AS, Mobley DL.

J Chem Theory Comput. 2016 Apr 12;12(4):1930-41. doi: 10.1021/acs.jctc.5b00934. Epub 2016 Mar 2.

8.

Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation.

Paluch AS, Parameswaran S, Liu S, Kolavennu A, Mobley DL.

J Chem Phys. 2015 Jan 28;142(4):044508. doi: 10.1063/1.4906491.

9.
10.

Small Molecule Solvation Free Energy: Enhanced Conformational Sampling Using Expanded Ensemble Molecular Dynamics Simulation.

Paluch AS, Mobley DL, Maginn EJ.

J Chem Theory Comput. 2011 Sep 13;7(9):2910-8. doi: 10.1021/ct200377w. Epub 2011 Jul 27.

PMID:
26605480
11.

Efficient Solvation Free Energy Calculations of Amino Acid Analogs by Expanded Ensemble Molecular Simulation.

Paluch AS, Shah JK, Maginn EJ.

J Chem Theory Comput. 2011 May 10;7(5):1394-403. doi: 10.1021/ct1006746. Epub 2011 Apr 13.

PMID:
26610131
12.

A method for computing the solubility limit of solids: application to sodium chloride in water and alcohols.

Paluch AS, Jayaraman S, Shah JK, Maginn EJ.

J Chem Phys. 2010 Sep 28;133(12):124504. doi: 10.1063/1.3478539. Erratum in: J Chem Phys. 2012 Jul 21;137(3):039901.

PMID:
20886947

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